3-nitro-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 234355
• Molecular Formular: C6H3F3N2O3
• Molecular Mass: 208.0948296
• Monoisotopic Mass: 208.00957663
• SMILES: c1([N+](=O)[O-])cc(C(F)(F)F)c[nH]c1=O
• Canonical SMILES: [O-][N+](=O)c1cc(c[nH]c1=O)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O3/c7-6(8,9)3-1-4(11(13)14)5(12)10-2-3/h1-2H,(H,10,12)
• InChIKey: JYXKHKBZLLIWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one
• Synonyms: 3-nitro-5-(trifluoromethyl)pyridin-2(1H)-one

Database IDs

• CAS Number: 33252-64-1
• MDL Number: MFCD00764318
• PubChem SID: 164290265
• PubChem CID: 2775093

CALCULATED PROPERTIES

• Acid pKa: 6.268693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3256832
• LogD (pH = 7.4): -0.3712913
• Log P: 0.3856385
• Molar Refractivity: 39.5535 cm^3
• Polarizability: 13.628396 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%